benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate

C21H32N2O7S — CID 156696691

IUPACbenzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCC(S(C)(=O)=O)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O7S/c1-20(2,3)30-18(24)22-14-21(26)11-10-16(31(4,27)28)12-17(21)23-19(25)29-13-15-8-6-5-7-9-15/h5-9,16-17,26H,10-14H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyGKJGEIITDZFIDS-UHFFFAOYSA-N
MW456.56 g/mol
LogP2.13
Rot. Bonds6

About benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate

benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate (PubChem CID 156696691) has the molecular formula C21H32N2O7S and a molecular weight of 456.56 g/mol. Its IUPAC name is benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate
PubChem CID156696691
Molecular FormulaC21H32N2O7S
Molecular Weight456.56 g/mol
Exact Mass456.19
IUPAC Namebenzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCC(S(C)(=O)=O)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O7S/c1-20(2,3)30-18(24)22-14-21(26)11-10-16(31(4,27)28)12-17(21)23-19(25)29-13-15-8-6-5-7-9-15/h5-9,16-17,26H,10-14H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyGKJGEIITDZFIDS-UHFFFAOYSA-N
XLogP2.13
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
CID 153296021
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 138108036
trans-tert-butyl (1S,3R)-3-[[(1R,3S)-3-[[(1S,3R)-3-[[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
CID 71747950
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate
CID 87666743
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate (CID 156696691) is benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate is CC(C)(C)OC(=O)NCC1(O)CCC(S(C)(=O)=O)CC1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate?
The InChIKey is GKJGEIITDZFIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7S/c1-20(2,3)30-18(24)22-14-21(26)11-10-16(31(4,27)28)12-17(21)23-19(25)29-13-15-8-6-5-7-9-15/h5-9,16-17,26H,10-14H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate?
benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate has a molecular weight of 456.56 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate is sourced from PubChem (CID 156696691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).